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There are 3044 results for: content related to: A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L -phenylalanine

  1. A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 595–610, Uppula Purushotham and G. Narahari Sastry

    Version of Record online : 1 NOV 2013, DOI: 10.1002/jcc.23482

  2. Role of electron correlation in the polydeprotonation of benzene to form trianions

    Journal of Physical Organic Chemistry

    Volume 27, Issue 7, July 2014, Pages: 565–582, Vikas   and Poonam Sangwan

    Version of Record online : 2 APR 2014, DOI: 10.1002/poc.3302

  3. Influence of substituents on conformational preferences of helix foldamers of γ-dipeptides

    Biopolymers

    Volume 101, Issue 11, November 2014, Pages: 1077–1087, Young Kee Kang and In Kee Yoo

    Version of Record online : 22 AUG 2014, DOI: 10.1002/bip.22507

  4. A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

    Journal of Physical Organic Chemistry

    Volume 22, Issue 10, October 2009, Pages: 971–977, Ederley Vélez, Jairo Quijano, Rafael Notario, Elizabeth Pabón, Juliana Murillo, Julieth Leal, Edilma Zapata and Gustavo Alarcón

    Version of Record online : 22 APR 2009, DOI: 10.1002/poc.1547

  5. The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 109–120, Panwang Zhou, Jianyong Liu, Keli Han and Guozhong He

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  6. Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

    Journal of Computational Chemistry

    Volume 36, Issue 29, November 5, 2015, Pages: 2158–2167, Kęstutis Aidas, Kiril Lanevskij, Rytis Kubilius, Liutauras Juška, Daumantas Petkevičius and Pranas Japertas

    Version of Record online : 7 JUL 2015, DOI: 10.1002/jcc.23998

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    The Chemical Tuning of a Weak Zinc Binding Motif for Histone Deacetylase Using Electronic Effects

    Chemical Biology & Drug Design

    Volume 80, Issue 2, August 2012, Pages: 203–214, Patrick McCarren, Michelle L. Hall and Lewis Whitehead

    Version of Record online : 15 MAY 2012, DOI: 10.1111/j.1747-0285.2012.01382.x

  8. First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3449–3460, Aida Mariana Rebollar-Zepeda and Annia Galano

    Version of Record online : 28 MAR 2012, DOI: 10.1002/qua.24048

  9. Dynamics Effects on an E2/E1cb Borderline Mechanism: Unimolecular Elimination of 2-Aryl-3-chloro-2-R-propanols

    Chemistry - A European Journal

    Volume 17, Issue 4, January 24, 2011, Pages: 1230–1237, Shuhei Itoh and Prof. Hiroshi Yamataka

    Version of Record online : 7 DEC 2010, DOI: 10.1002/chem.201001926

  10. Simulation of the UV/Visible Absorption Spectra of Fluorescent Protein Chromophore Models

    ChemPhotoChem

    Volume 1, Issue 6, June 2017, Pages: 281–296, Dr. Freddy Zutterman, Dr. Vincent Liégeois and Prof. Dr. Benoît Champagne

    Version of Record online : 21 MAR 2017, DOI: 10.1002/cptc.201700002

  11. Complexes of C60 with cyclic oligoisothianaphthenes. A theoretical study

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2868–2874, Manuel Garcia, David Alejandro Hernández, Patricia Guadarrama and Serguei Fomine

    Version of Record online : 21 NOV 2011, DOI: 10.1002/qua.23263

  12. Rate coefficients of the CF3CHFCF3 + H [RIGHTWARDS ARROW] CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths

    Journal of Computational Chemistry

    Volume 34, Issue 7, 15 March 2013, Pages: 545–557, Maggie Ng, Daniel K. W. Mok, Edmond P. F. Lee and John M. Dyke

    Version of Record online : 1 NOV 2012, DOI: 10.1002/jcc.23163

  13. Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 808–814, Manuel Doemer, Matteo Guglielmi, Prashanth Athri, Natalia S. Nagornova, Thomas R. Rizzo, Oleg V. Boyarkin, Ivano Tavernelli and Ursula Rothlisberger

    Version of Record online : 5 APR 2012, DOI: 10.1002/qua.24085

  14. C5Li7+ and O2Li5+ as Noble-Gas-Trapping Agents

    Chemistry - A European Journal

    Volume 19, Issue 7, February 11, 2013, Pages: 2322–2329, Sudip Pan, Maryel Contreras, Jonathan Romero, Prof. Andres Reyes, Prof. Pratim K. Chattaraj and Prof. Gabriel Merino

    Version of Record online : 7 JAN 2013, DOI: 10.1002/chem.201203245

  15. Mechanism of Ketone Allylation with Allylboronates as Catalyzed by Zinc Compounds: A DFT Study

    Chemistry - A European Journal

    Volume 19, Issue 1, January 2, 2013, Pages: 124–134, Dr. Weiyi Li, Zhishan Su and Prof. Dr. Changwei Hu

    Version of Record online : 14 NOV 2012, DOI: 10.1002/chem.201202890

  16. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Version of Record online : 28 MAY 2014, DOI: 10.1002/qua.24716

  17. Experimental and Computational Study of the Thermal Decomposition of 3-Methyl-3-buten-1-ol in m-Xylene Solution

    International Journal of Chemical Kinetics

    Volume 46, Issue 7, July 2014, Pages: 363–369, JAIRO QUIJANO, PABLO RUIZ, RAFAEL NOTARIO, EDILMA ZAPATA and JAÍR GAVIRIA

    Version of Record online : 28 APR 2014, DOI: 10.1002/kin.20854

  18. N[BOND]H and N[BOND]Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1862–1878, Robert J. O'reilly, Amir Karton and Leo Radom

    Version of Record online : 8 AUG 2011, DOI: 10.1002/qua.23210

  19. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines

    Journal of Computational Chemistry

    Volume 33, Issue 19, 15 July 2012, Pages: 1587–1593, Jing Wang, Jiande Gu and Jerzy Leszczynski

    Version of Record online : 19 APR 2012, DOI: 10.1002/jcc.22991

  20. A computational study of unique properties of pillar[n]quinones: Self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2716–2726, Ka-un Lao and Chin-hui Yu

    Version of Record online : 10 JUN 2011, DOI: 10.1002/jcc.21853